2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline

C14H22N2O5 — CID 70583822

IUPAC2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
SMILESCCCCOCCOCCOc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C14H22N2O5/c1-2-3-6-19-7-8-20-9-10-21-14-5-4-12(16(17)18)11-13(14)15/h4-5,11H,2-3,6-10,15H2,1H3
InChIKeyINYONXYLRKPNOF-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.39
Rot. Bonds11

About 2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline

2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline (PubChem CID 70583822) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline.

Molecular Properties

Compound Name2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
PubChem CID70583822
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
SMILESCCCCOCCOCCOc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C14H22N2O5/c1-2-3-6-19-7-8-20-9-10-21-14-5-4-12(16(17)18)11-13(14)15/h4-5,11H,2-3,6-10,15H2,1H3
InChIKeyINYONXYLRKPNOF-UHFFFAOYSA-N
XLogP2.39
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-ethoxyethoxy)ethoxy]-4-nitroaniline
CID 70584050
2-[3-(diethylamino)propoxy]-5-nitroaniline
CID 39222496
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
2-butoxy-5-nitrophenol
CID 141158099
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
2-(bromomethyl)-4-nitro-1-(2-propoxyethoxy)benzene
CID 106453980
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
CID 39217496
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
1-dodecoxy-2,4-dinitrobenzene
CID 101149819

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline?
The IUPAC name of 2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline (CID 70583822) is 2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline.
What is the SMILES notation for 2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline?
The canonical SMILES for 2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline is CCCCOCCOCCOc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline?
The InChIKey is INYONXYLRKPNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-2-3-6-19-7-8-20-9-10-21-14-5-4-12(16(17)18)11-13(14)15/h4-5,11H,2-3,6-10,15H2,1H3.
What are the key properties of 2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline?
2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline has a molecular weight of 298.34 g/mol, XLogP of 2.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline is sourced from PubChem (CID 70583822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).